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CAS Num: 000624-45-3
SMILES : CC(=O)CCC(=O)OC
CHEM : Pentanoic acid, 4-oxo-, methyl ester
MOL FOR: C6 H10 O3
MOL WT : 130.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.20
Log Kow (Exper. database match) = -0.13
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 169.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.44 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 58.7 (Mean VP of Antoine & Grain methods)
BP (exp database): 196 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.186e+005
log Kow used: -0.13 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9032e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-007 atm-m3/mole (1.59E-002 Pa-m3/mole)
Group Method: 2.18E-008 atm-m3/mole (2.21E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.353E-007 atm-m3/mole (6.437E-002 Pa-m3/mole)
VP: 0.44 mm Hg (source: MPBPVP)
WS: 1.19E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.13 (exp database)
Log Kaw used: -5.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.063
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8666
Biowin2 (Non-Linear Model) : 0.9917
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0293 (weeks )
Biowin4 (Primary Survey Model) : 3.8667 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8861
Biowin6 (MITI Non-Linear Model): 0.9501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5089
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 53.6 Pa (0.402 mm Hg)
Log Koa (Koawin est ): 5.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.6E-008
Octanol/air (Koa) model: 2.84E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.02E-006
Mackay model : 4.48E-006
Octanol/air (Koa) model: 2.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3104 E-12 cm3/molecule-sec
Half-Life = 4.629 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 55.553 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.25E-006 (Junge-Pankow, Mackay avg)
2.27E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.21 L/kg (MCI method)
Log Koc: 0.344 (MCI method)
Koc : 9.62 L/kg (Kow method)
Log Koc: 0.983 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.727E-002 L/mol-sec
Kb Half-Life at pH 8: 169.700 days
Kb Half-Life at pH 7: 4.646 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3128 days (HL = 0.004867 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9073)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9073)
log Kow used: -0.13 (expkow database)
Volatilization from Water:
Henry LC: 2.18E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.064E+004 hours (1277 days)
Half-Life from Model Lake : 3.343E+005 hours (1.393E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.465 111 1000
Water 37 360 1000
Soil 62.4 720 1000
Sediment 0.0712 3.24e+003 0
Persistence Time: 568 hr